[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate

C22H12BrF3O5S — CID 95398519

IUPAC[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H12BrF3O5S/c23-15-5-1-2-6-16(15)30-20-19(28)14-8-7-12(10-17(14)31-21(20)22(24,25)26)29-18(27)11-13-4-3-9-32-13/h1-10H,11H2
InChIKeyQSXDBLJSQXQVDG-UHFFFAOYSA-N
MW525.30 g/mol
LogP6.58
Rot. Bonds5

About [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate

[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate (PubChem CID 95398519) has the molecular formula C22H12BrF3O5S and a molecular weight of 525.30 g/mol. Its IUPAC name is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate
PubChem CID95398519
Molecular FormulaC22H12BrF3O5S
Molecular Weight525.30 g/mol
Exact Mass523.95
IUPAC Name[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate
SMILESO=C(Cc1cccs1)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H12BrF3O5S/c23-15-5-1-2-6-16(15)30-20-19(28)14-8-7-12(10-17(14)31-21(20)22(24,25)26)29-18(27)11-13-4-3-9-32-13/h1-10H,11H2
InChIKeyQSXDBLJSQXQVDG-UHFFFAOYSA-N
XLogP6.58
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.30
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398566
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 1-benzofuran-2-carboxylate
CID 95398333
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
CID 2016630
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] thiophene-2-carboxylate
CID 2002963
3-(2-bromophenoxy)-7-[(4-bromophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398752
3-(2-bromophenoxy)-7-[(3-chlorophenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398594
3-(2-bromophenoxy)-7-[(4-ethenylphenyl)methoxy]-2-(trifluoromethyl)chromen-4-one
CID 95398780
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1036412

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate?
The IUPAC name of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate (CID 95398519) is [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate?
The canonical SMILES for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate is O=C(Cc1cccs1)Oc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1.
What is the InChIKey of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate?
The InChIKey is QSXDBLJSQXQVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrF3O5S/c23-15-5-1-2-6-16(15)30-20-19(28)14-8-7-12(10-17(14)31-21(20)22(24,25)26)29-18(27)11-13-4-3-9-32-13/h1-10H,11H2.
What are the key properties of [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate?
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate has a molecular weight of 525.30 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 95398519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).